CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198113 (2541022)

Formula C₂₂H₂₄O₇

MW 400.43

InChIKey XKVSTRBPVDCQRK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.429

PSA 99.13

MR 105.007

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.6179

PM7_Total_Energy_ev -5091.21052

PM7_Electronic_Energy_ev -43208.73447

PM7_Dipole_Debye 5.63411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.676

PM7_LUMO_Energy_ev -0.505

PM7_COSMO_Area_square_ang 380.24

PM7_COSMO_Volue_cubic_ang 489.69

PM7_Electron_Affinity_ev 0.505

PM7_Ionization_Energy_ev 9.676

PM7_Energy_Gap_ev 9.171

PM7_Global_Hardness_ev 4.5855

PM7_Global_Softness_ev 0.2180787264202377

PM7_Chemical_Potential_ev -5.0905

PM7_Electronigativity_ev 5.0905

PM7_Back_Donation_Energy_ev -1.146375

PM7_Electrophilicity_ev 2.8255577636026605

OPENEYE_Name [(1~{R})-2-[(1~{S},2~{S})-2-[(~{S})-methoxy-[(2~{R})-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-methyl-2-oxo-ethyl] (~{Z})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OC(C(=O)C2CC2C(C3CC=CC(=O)O3)OC)C)O

Canonical_SMILES CO[C@@H]([C@H]1C[C@@H]1C(=O)[C@H](OC(=O)/C=Cc1ccc(cc1)O)C)[C@H]1CC=CC(=O)O1

InChI 1/C22H24O7/c1-13(28-20(25)11-8-14-6-9-15(23)10-7-14)21(26)16-12-17(16)22(27-2)18-4-3-5-19(24)29-18/h3,5-11,13,16-18,22-23H,4,12H2,1-2H3

InChI_3D 1S/C22H24O7/c1-13(28-20(25)11-8-14-6-9-15(23)10-7-14)21(26)16-12-17(16)22(27-2)18-4-3-5-19(24)29-18/h3,5-11,13,16-18,22-23H,4,12H2,1-2H3/b11-8-/t13-,16+,17+,18-,22+/m1/s1

AuxInfo 1/0/N:19,20,8,14,7,1,2,10,3,4,11,15,21,5,6,16,17,18,9,12,13,22,27,23,24,25,29,28,26/E:(6,7)(9,10)/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s5;w10;s11;;s8;;s13s15;s15s16;s14;;;s13s19;s17s18;d9;d12;d13;s9s18;s6;s12s21;s20s22;s1;s2;s3;s4;s7;s8;s10;s11;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s27;/rC:8.2686,7.0845,0;7.6706,5.4559,0;9.2122,6.7381,0;8.6142,5.1094,0;7.5026,6.4417,0;9.3898,5.7487,0;-.8675,.4975,0;;-.8675,1.5027,0;6.5639,6.7864,0;5.796,6.1458,0;4.8573,6.4905,0;2.806,5.2559,0;.8675,.4975,0;.9529,4.5881,0;1.8207,5.085,0;1.8182,4.0831,0;.8675,1.5027,0;3.4954,7.1333,0;3.0899,1.7496,0;3.1507,6.1946,0;1.2132,2.441,0;-1.735,2.0001,0;4.6864,7.4758,0;3.4466,4.488,0;0,2.0104,0;10.3285,5.404,0;4.0894,5.8499,0;2.1516,2.0953,0;8.1825,7.5771,0;7.2862,5.1361,0;9.5952,7.0595,0;8.6981,4.6165,0;-1.3001,.2469,0;0,-.5,0;6.4785,7.279,0;5.8814,5.6531,0;1.36,.5838,0;1.0376,.0273,0;.633,4.9724,0;.6299,4.2065,0;1.6512,5.5554,0;2.3103,3.9947,0;1.3597,1.4149,0;3.9648,6.9609,0;3.026,7.3056,0;3.6677,7.6026,0;3.2628,2.2188,0;2.917,1.2804,0;3.5591,1.5768,0;2.6813,6.3669,0;.744,2.6139,0;10.7124,5.7243,0;

Duplicates CHEMBL5198113;CHEMBL5201476

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198113.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198113.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198113.sdf

Formula	C₂₂H₂₄O₇
MW	400.43
InChIKey	XKVSTRBPVDCQRK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.429
PSA	99.13
MR	105.007
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.6179
PM7_Total_Energy_ev	-5091.21052
PM7_Electronic_Energy_ev	-43208.73447
PM7_Dipole_Debye	5.63411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.676
PM7_LUMO_Energy_ev	-0.505
PM7_COSMO_Area_square_ang	380.24
PM7_COSMO_Volue_cubic_ang	489.69
PM7_Electron_Affinity_ev	0.505
PM7_Ionization_Energy_ev	9.676
PM7_Energy_Gap_ev	9.171
PM7_Global_Hardness_ev	4.5855
PM7_Global_Softness_ev	0.2180787264202377
PM7_Chemical_Potential_ev	-5.0905
PM7_Electronigativity_ev	5.0905
PM7_Back_Donation_Energy_ev	-1.146375
PM7_Electrophilicity_ev	2.8255577636026605
OPENEYE_Name	[(1~{R})-2-[(1~{S},2~{S})-2-[(~{S})-methoxy-[(2~{R})-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-methyl-2-oxo-ethyl] (~{Z})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OC(C(=O)C2CC2C(C3CC=CC(=O)O3)OC)C)O
Canonical_SMILES	CO[C@@H]([C@H]1C[C@@H]1C(=O)[C@H](OC(=O)/C=Cc1ccc(cc1)O)C)[C@H]1CC=CC(=O)O1
InChI	1/C22H24O7/c1-13(28-20(25)11-8-14-6-9-15(23)10-7-14)21(26)16-12-17(16)22(27-2)18-4-3-5-19(24)29-18/h3,5-11,13,16-18,22-23H,4,12H2,1-2H3
InChI_3D	1S/C22H24O7/c1-13(28-20(25)11-8-14-6-9-15(23)10-7-14)21(26)16-12-17(16)22(27-2)18-4-3-5-19(24)29-18/h3,5-11,13,16-18,22-23H,4,12H2,1-2H3/b11-8-/t13-,16+,17+,18-,22+/m1/s1
AuxInfo	1/0/N:19,20,8,14,7,1,2,10,3,4,11,15,21,5,6,16,17,18,9,12,13,22,27,23,24,25,29,28,26/E:(6,7)(9,10)/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s5;w10;s11;;s8;;s13s15;s15s16;s14;;;s13s19;s17s18;d9;d12;d13;s9s18;s6;s12s21;s20s22;s1;s2;s3;s4;s7;s8;s10;s11;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s27;/rC:8.2686,7.0845,0;7.6706,5.4559,0;9.2122,6.7381,0;8.6142,5.1094,0;7.5026,6.4417,0;9.3898,5.7487,0;-.8675,.4975,0;;-.8675,1.5027,0;6.5639,6.7864,0;5.796,6.1458,0;4.8573,6.4905,0;2.806,5.2559,0;.8675,.4975,0;.9529,4.5881,0;1.8207,5.085,0;1.8182,4.0831,0;.8675,1.5027,0;3.4954,7.1333,0;3.0899,1.7496,0;3.1507,6.1946,0;1.2132,2.441,0;-1.735,2.0001,0;4.6864,7.4758,0;3.4466,4.488,0;0,2.0104,0;10.3285,5.404,0;4.0894,5.8499,0;2.1516,2.0953,0;8.1825,7.5771,0;7.2862,5.1361,0;9.5952,7.0595,0;8.6981,4.6165,0;-1.3001,.2469,0;0,-.5,0;6.4785,7.279,0;5.8814,5.6531,0;1.36,.5838,0;1.0376,.0273,0;.633,4.9724,0;.6299,4.2065,0;1.6512,5.5554,0;2.3103,3.9947,0;1.3597,1.4149,0;3.9648,6.9609,0;3.026,7.3056,0;3.6677,7.6026,0;3.2628,2.2188,0;2.917,1.2804,0;3.5591,1.5768,0;2.6813,6.3669,0;.744,2.6139,0;10.7124,5.7243,0;
Duplicates	CHEMBL5198113;CHEMBL5201476
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198113.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198113.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198113.sdf